Related papers: Computation of the thermal conductivity using clas…
We study the classical non-equilibrium statistical mechanics of scalar field theory on the lattice. Steady states are analyzed near and far from equilibrium. The bulk thermal conductivity is computed, including its temperature dependence.…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged…
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice thermal conductivity using the homogeneous non-equilibrium…
Starting from classical transport theory, we derive a set of covariant equations describing the dynamics of mean fields and their statistical fluctuations in a non-Abelian plasma in or out of equilibrium. A general procedure is detailed for…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
The equivalence between thermal field theory and the Boltzmann transport equation is investigated at higher orders in the context of quantum electrodynamics. We compare the contributions obtained from the collisionless transport equation…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
We present a formula for thermal transport in the bulk of Bose systems based on the quantum Boltzmann equation (QBE). First, starting from the quantum kinetic equation and using the Born approximation for impurity scattering, we derive the…
We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to external heat sources that are nonuniform in space and time.…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
Although the Boltzmann transport equation (BTE) has been exploited to investigate non-diffusive phonon transport for decades, due to the challenges of solving this integro-differential equation, most standard techniques for thermal…
We introduce a model whose thermal conductivity diverges in dimension 1 and 2, while it remains finite in dimension 3. We consider a system of oscillators perturbed by a stochastic dynamics conserving momentum and energy. We compute thermal…